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70446-13-8 | 3-ETHYL-2-((E)-2-[3-((E)-2-[3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2-(ETHYLSULFANYL)-1-CYCLOHEXEN-1-YL]VINYL)-1,3-BENZOTHIAZOL-3-IUM IODIDE
CAS No: 70446-13-8 Catalog No: AG00688V MDL No:
Product Description
Catalog Number:
AG00688V
Chemical Name:
3-ETHYL-2-((E)-2-[3-((E)-2-[3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2-(ETHYLSULFANYL)-1-CYCLOHEXEN-1-YL]VINYL)-1,3-BENZOTHIAZOL-3-IUM IODIDE
CAS Number:
70446-13-8
Molecular Formula:
C30H33IN2S3
Molecular Weight:
644.6959
IUPAC Name:
3-ethyl-2-[2-[3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-ethylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C30H33N2S3.HI/c1-4-31-24-14-7-9-16-26(24)34-28(31)20-18-22-12-11-13-23(30(22)33-6-3)19-21-29-32(5-2)25-15-8-10-17-27(25)35-29;/h7-10,14-21H,4-6,11-13H2,1-3H3;1H/q+1;/p-1
InChI Key:
FXKJZUPHHJPSIZ-UHFFFAOYSA-M
SMILES:
CCSC1=C(CCCC1=C/C=c\1/sc2c(n1CC)cccc2)/C=C/c1sc2c([n+]1CC)cccc2.[I-]
Properties
Complexity:
797
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
644.085g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
644.692g/mol
Monoisotopic Mass:
644.085g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
86A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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